(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol

C33H44N4O6 — CID 44627196

IUPAC(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol
SMILESNC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCc3ccccc3)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C33H44N4O6/c34-17-26-31(40-19-22-12-6-2-7-13-22)32(41-20-23-14-8-3-9-15-23)27(37)33(42-26)43-30-25(36)16-24(35)29(28(30)38)39-18-21-10-4-1-5-11-21/h1-15,24-33,38H,16-20,34-37H2/t24-,25+,26-,27-,28-,29+,30-,31-,32-,33-/m1/s1
InChIKeyKFSMAOGZLUUDER-GYOPUMEISA-N
MW592.74 g/mol
LogP1.56
Rot. Bonds12

About (1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol

(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol (PubChem CID 44627196) has the molecular formula C33H44N4O6 and a molecular weight of 592.74 g/mol. Its IUPAC name is (1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol
PubChem CID44627196
Molecular FormulaC33H44N4O6
Molecular Weight592.74 g/mol
Exact Mass592.33
IUPAC Name(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol
SMILESNC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCc3ccccc3)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C33H44N4O6/c34-17-26-31(40-19-22-12-6-2-7-13-22)32(41-20-23-14-8-3-9-15-23)27(37)33(42-26)43-30-25(36)16-24(35)29(28(30)38)39-18-21-10-4-1-5-11-21/h1-15,24-33,38H,16-20,34-37H2/t24-,25+,26-,27-,28-,29+,30-,31-,32-,33-/m1/s1
InChIKeyKFSMAOGZLUUDER-GYOPUMEISA-N
XLogP1.56
TPSA170.46 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.74
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol?
The IUPAC name of (1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol (CID 44627196) is (1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol.
What is the SMILES notation for (1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol?
The canonical SMILES for (1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol is NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCc3ccccc3)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol?
The InChIKey is KFSMAOGZLUUDER-GYOPUMEISA-N. The full InChI is InChI=1S/C33H44N4O6/c34-17-26-31(40-19-22-12-6-2-7-13-22)32(41-20-23-14-8-3-9-15-23)27(37)33(42-26)43-30-25(36)16-24(35)29(28(30)38)39-18-21-10-4-1-5-11-21/h1-15,24-33,38H,16-20,34-37H2/t24-,25+,26-,27-,28-,29+,30-,31-,32-,33-/m1/s1.
What are the key properties of (1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol?
(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol has a molecular weight of 592.74 g/mol, XLogP of 1.56, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol is sourced from PubChem (CID 44627196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).